2-bromo-4,6-dimethylaniline

• ChemBase ID: 89220
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: Nc1c(cc(cc1C)C)Br
• Canonical SMILES: Cc1cc(C)c(c(c1)Br)N
• InChI: InChI=1S/C8H10BrN/c1-5-3-6(2)8(10)7(9)4-5/h3-4H,10H2,1-2H3
• InChIKey: YOSJCQJJIHEUKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,6-dimethylaniline
• IUPAC Traditional name: 2-bromo-4,6-dimethylaniline
• Synonyms: 2-Bromo-4,6-dimethylaniline; 2-Amino-1-bromo-3,5-dimethylbenzene; 4-Amino-5-bromo-m-xylene; 2-Bromo-4,6-dimethylaniline; 2-溴-4,6-二甲基苯胺

Database IDs

• CAS Number: 41825-73-4
• EC Number: 246-337-9
• MDL Number: MFCD00047826
• Beilstein Number: 3046484
• PubChem SID: 162076102; 24877621
• PubChem CID: 170579

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9357796
• LogD (pH = 7.4): 2.939863
• Log P: 2.9399152
• Molar Refractivity: 48.4636 cm^3
• Polarizability: 17.755434 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-46°C; 43 - 47°C; 43-47 °C(lit.); 43-47°C
• Boiling Point: 75-79°C/5mm
• Flash Point: >110°C(230°F); 110 °C; 110°C; 230 °F
• Hydrophobicity(logP): 3.056

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H373
• GHS Precautionary statements: P260-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: BrC6H2(CH3)2NH2

DETAILS

Sigma Aldrich - 528862

Packaging
1, 10 g in glass bottle